Facilitation of the PED analysis of large molecules by using global coordinates.


Global coordinates have been found to be useful in the potential energy distribution (PED) analyses of the following large molecules: [13]-acene and [33]-helicene. The global coordinate is defined based on much distanced fragments of the analysed molecule, whereas so far, the coordinates used in the analysis were based on stretchings, bendings, or torsions of the adjacent atoms. It has been shown that the PED analyses performed using the global coordinate and the classical ones can lead to exactly the same PED contributions. The global coordinates may significantly improve the facility of the analysis of the vibrational spectra of large molecules.

DOI: 10.1016/j.saa.2015.04.038

Cite this paper

@article{Jamrz2015FacilitationOT, title={Facilitation of the PED analysis of large molecules by using global coordinates.}, author={Michał H Jamr{\'o}z and Sławomir Ostrowski and Jan Cz Dobrowolski}, journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy}, year={2015}, volume={149}, pages={463-7} }